(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one

C7H12O4S — CID 118336573

IUPAC(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one
SMILESCOC[C@H]1SC(OC)C(=O)[C@@H]1O
InChIInChI=1S/C7H12O4S/c1-10-3-4-5(8)6(9)7(11-2)12-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,7?/m1/s1
InChIKeyINPMNNNWYNRHJM-YDQIFQPMSA-N
MW192.24 g/mol
LogP-0.35
Rot. Bonds3

About (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one

(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one (PubChem CID 118336573) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one
PubChem CID118336573
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one
SMILESCOC[C@H]1SC(OC)C(=O)[C@@H]1O
InChIInChI=1S/C7H12O4S/c1-10-3-4-5(8)6(9)7(11-2)12-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,7?/m1/s1
InChIKeyINPMNNNWYNRHJM-YDQIFQPMSA-N
XLogP-0.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R,5R)-4-methoxy-5-(methoxymethyl)-2-methylthiolan-3-ol
CID 165022353
(4S)-2,3,4,5-tetrahydroxy-6-methoxycyclohexan-1-one
CID 89099024
2-(methoxymethyl)-3-methylthiirane
CID 59782905
CID 154603491
CID 154603491
(2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-5-(methoxymethyl)thiolan-3-ol
CID 89349089
(2R,3R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)thian-4-one
CID 130891895
(2S,3S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-one
CID 118274789
3-methoxy-5-(methoxymethyl)thiolan-2-ol
CID 144905810
(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one
CID 130993237
CID 152847427
CID 152847427
5-hydroxy-4-methoxy-6-(methoxymethyl)-3-trimethylsilyloxyoxan-2-one
CID 123843386
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 15973770

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
The IUPAC name of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one (CID 118336573) is (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
The canonical SMILES for (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one is COC[C@H]1SC(OC)C(=O)[C@@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
The InChIKey is INPMNNNWYNRHJM-YDQIFQPMSA-N. The full InChI is InChI=1S/C7H12O4S/c1-10-3-4-5(8)6(9)7(11-2)12-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,7?/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one has a molecular weight of 192.24 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one is sourced from PubChem (CID 118336573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).